(3S)-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C44H54N8O10S MolecularWeight: 887.01216

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCCCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

InChI

InChI=1S/C44H54N8O10S/c1-26(53)48-35(22-28-14-16-30(54)17-15-28)41(59)46-19-8-13-38(55)49-36(23-29-25-47-32-12-7-6-11-31(29)32)43(61)50-33(18-20-63-2)42(60)52-37(24-39(56)57)44(62)51-34(40(45)58)21-27-9-4-3-5-10-27/h3-7,9-12,14-17,25,33-37,47,54H,8,13,18-24H2,1-2H3,(H2,45,58)(H,46,59)(H,48,53)(H,49,55)(H,50,61)(H,51,62)(H,52,60)(H,56,57)/t33-,34-,35-,36-,37-/m0/s1